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The atomic simulation environment-a Python library for working with atoms

Hjorth Larsen, Ask (författare)
Nano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco UPV/EHU, San Sebastián, Spain. Dept. de Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain
Mortensen, Jens Jørgen (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Blomqvist, Jakob (författare)
Malmö högskola,Fakulteten för teknik och samhälle (TS)
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Castelli, Ivano E. (författare)
Department of Chemistry, University of Copenhagen, Denmark
Christensen, Rune (författare)
Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
Dulak, Marcin (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Friis, Jesper (författare)
SINTEF Materials and Chemistry, Norway
Groves, Michael N. (författare)
Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
Hammer, Bjork (författare)
Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
Hargus, Cory (författare)
School of Engineering, Brown University, Providence, RI, United States
Hermes, Eric D. (författare)
Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, WI, United States
Jennings, Paul C. (författare)
Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
Jensen, Peter Bjerre (författare)
Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
Kermode, James (författare)
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United Kingdom
Kitchin, John R. (författare)
Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States
Kolsbjerg, Esben Leonhard (författare)
Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
Kubal, Joseph (författare)
School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
Kaasbjerg, Kristen (författare)
Department of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, Denmark
Lysgaard, Steen (författare)
Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
Maronsson, Jon Bergmann (författare)
Síminn, Reykjavík, Iceland
Maxson, Tristan (författare)
School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
Olsen, Thomas (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Pastewka, Lars (författare)
Institute for Applied Materials - Computational Materials Science, Karlsruhe Institute of Technology, Germany
Peterson, Andrew (författare)
School of Engineering, Brown University, Providence, RI, United States
Rostgaard, Carsten (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark; Netcompany IT and Business Consulting A/S, Copenhagen, Denmark
Schiøtz, Jakob (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Schutt, Ole (författare)
Nanoscale Simulations, ETH Zürich, Zürich, 8093, Switzerland
Strange, Mikkel (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Thygesen, Kristian S. (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Vegge, Tejs (författare)
Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
Vilhelmsen, Lasse (författare)
Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
Walter, Michael (författare)
Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany
Zeng, Zhenhua (författare)
School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
Jacobsen, Karsten W. (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
visa färre...
Nano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco UPV/EHU, San Sebastián, Spain Dept. de Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain Department of Physics, Technical University of Denmark, Lyngby, Denmark (creator_code:org_t)
Institute of Physics Publishing (IOPP), 2017
2017
Engelska.
Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:27
  • Forskningsöversikt (refereegranskat)
Abstract Ämnesord
Stäng  
  • The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

Nyckelord

density functional theory
molecular dynamics
electronic structure theory
ASE
Python
simulation
software
DFT

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